#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:50:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180451 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/20/7212039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7212039
loop_
_publ_author_name
'Chen, Lei'
'Xu, Guang-Juan'
'Shao, Kui-Zhan'
'Zhao, Ya-Hui'
'Yang, Guang-Sheng'
'Lan, Ya-Qian'
'Wang, Xin-Long'
'Xu, Hong-Bin'
'Su, Zhong-Min'
_publ_section_title
;
 pH-dependent self-assembly of divalent metals with a new ligand
 containing polycarboxylate: syntheses, crystal structures, luminescent
 and magnetic properties
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2157
_journal_paper_doi               10.1039/b918647f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C56 H44 N8 O17 Zn3'
_chemical_formula_sum            'C56 H44 N8 O17 Zn3'
_chemical_formula_weight         1297.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.127(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.345(4)
_cell_length_b                   16.436(2)
_cell_length_c                   25.792(5)
_cell_measurement_reflns_used    'total reflection'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.33
_cell_volume                     5657(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28156
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.7944
_exptl_absorpt_correction_T_min  0.7391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         9955
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0419P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                6805
_reflns_number_total             9955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918647f.txt
_cod_data_source_block           complex-6
_cod_original_cell_volume        5657(3)
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_database_code               7212039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.22840(2) -0.04315(2) 0.750429(15) 0.03760(11) Uani 1 1 d .
Zn2 Zn 0.55721(2) 0.15867(2) 0.979541(15) 0.03951(11) Uani 1 1 d .
Zn3 Zn 0.44861(2) 0.36969(2) 0.993918(15) 0.03822(11) Uani 1 1 d .
C1 C 0.6227(2) 0.30362(19) 1.03705(13) 0.0388(8) Uani 1 1 d .
C2 C 0.7063(2) 0.29799(19) 1.07541(12) 0.0356(7) Uani 1 1 d .
C3 C 0.7121(2) 0.35195(18) 1.11646(13) 0.0383(8) Uani 1 1 d .
H3 H 0.6622 0.3908 1.1210 0.046 Uiso 1 1 calc R
C4 C 0.7923(2) 0.34823(18) 1.15091(12) 0.0368(8) Uani 1 1 d .
C5 C 0.8643(2) 0.2885(2) 1.14442(13) 0.0437(8) Uani 1 1 d .
H5 H 0.9173 0.2851 1.1678 0.052 Uiso 1 1 calc R
C6 C 0.8586(2) 0.2341(2) 1.10379(14) 0.0486(9) Uani 1 1 d .
C7 C 0.7794(2) 0.2387(2) 1.06883(13) 0.0461(9) Uani 1 1 d .
H7 H 0.7754 0.2024 1.0412 0.055 Uiso 1 1 calc R
C8 C 0.8017(2) 0.4091(2) 1.19434(14) 0.0437(8) Uani 1 1 d .
C9 C 0.9294(3) 0.1226(3) 1.05761(17) 0.0900(17) Uani 1 1 d .
H9A H 0.9271 0.1523 1.0251 0.108 Uiso 1 1 calc R
H9B H 0.8692 0.0898 1.0602 0.108 Uiso 1 1 calc R
C10 C 1.0216(3) 0.0687(3) 1.05941(18) 0.0694(13) Uani 1 1 d .
C11 C 1.1067(3) 0.0910(3) 1.03318(18) 0.0775(13) Uani 1 1 d .
H11 H 1.1089 0.1405 1.0158 0.093 Uiso 1 1 calc R
C12 C 1.1901(3) 0.0396(2) 1.03259(17) 0.0660(12) Uani 1 1 d .
H12 H 1.2472 0.0544 1.0142 0.079 Uiso 1 1 calc R
C13 C 1.1878(2) -0.0326(2) 1.05908(14) 0.0489(9) Uani 1 1 d .
C14 C 1.1030(3) -0.0537(3) 1.08615(15) 0.0662(12) Uani 1 1 d .
H14 H 1.1013 -0.1022 1.1048 0.079 Uiso 1 1 calc R
C15 C 1.0199(3) -0.0030(3) 1.08571(16) 0.0745(13) Uani 1 1 d .
H15 H 0.9624 -0.0182 1.1036 0.089 Uiso 1 1 calc R
C16 C 1.2773(3) -0.0882(2) 1.05870(16) 0.0510(10) Uani 1 1 d .
C17 C 0.1497(2) 0.0816(2) 0.81186(14) 0.0480(9) Uani 1 1 d .
C18 C 0.1768(2) 0.15115(19) 0.84675(13) 0.0396(8) Uani 1 1 d .
C19 C 0.1132(2) 0.2162(2) 0.85270(13) 0.0477(9) Uani 1 1 d .
H19 H 0.0525 0.2169 0.8349 0.057 Uiso 1 1 calc R
C20 C 0.1383(2) 0.2808(2) 0.88488(13) 0.0459(9) Uani 1 1 d .
C21 C 0.2292(2) 0.2808(2) 0.91110(13) 0.0438(9) Uani 1 1 d .
H21 H 0.2469 0.3242 0.9323 0.053 Uiso 1 1 calc R
C22 C 0.2932(2) 0.21479(18) 0.90507(12) 0.0359(8) Uani 1 1 d .
C23 C 0.2680(2) 0.15041(18) 0.87314(12) 0.0379(8) Uani 1 1 d .
H23 H 0.3116 0.1068 0.8693 0.045 Uiso 1 1 calc R
C24 C 0.3890(2) 0.2132(2) 0.93535(13) 0.0393(8) Uani 1 1 d .
C25 C 0.0865(2) 0.4062(2) 0.92403(16) 0.0699(13) Uani 1 1 d .
H25A H 0.1376 0.4421 0.9102 0.084 Uiso 1 1 calc R
H25B H 0.1099 0.3848 0.9570 0.084 Uiso 1 1 calc R
C26 C -0.0107(2) 0.4522(2) 0.93140(15) 0.0553(10) Uani 1 1 d .
C27 C -0.0878(3) 0.4170(2) 0.95806(16) 0.0651(11) Uani 1 1 d .
H27 H -0.0811 0.3639 0.9699 0.078 Uiso 1 1 calc R
C28 C -0.1759(2) 0.4594(2) 0.96767(15) 0.0542(10) Uani 1 1 d .
H28 H -0.2273 0.4347 0.9861 0.065 Uiso 1 1 calc R
C29 C -0.1871(2) 0.5376(2) 0.94997(13) 0.0415(8) Uani 1 1 d .
C30 C -0.1096(2) 0.5731(2) 0.92294(14) 0.0560(10) Uani 1 1 d .
H30 H -0.1165 0.6260 0.9106 0.067 Uiso 1 1 calc R
C31 C -0.0215(2) 0.5308(2) 0.91406(15) 0.0608(11) Uani 1 1 d .
H31 H 0.0307 0.5557 0.8962 0.073 Uiso 1 1 calc R
C32 C -0.2822(2) 0.5847(2) 0.96041(15) 0.0472(9) Uani 1 1 d .
C33 C 0.0326(2) -0.1015(2) 0.77622(13) 0.0474(9) Uani 1 1 d .
H33 H 0.0284 -0.0567 0.7981 0.057 Uiso 1 1 calc R
C34 C 0.0866(2) -0.1888(2) 0.72176(14) 0.0533(10) Uani 1 1 d .
H34 H 0.1279 -0.2156 0.6983 0.064 Uiso 1 1 calc R
C35 C -0.0063(2) -0.2132(2) 0.73569(14) 0.0515(9) Uani 1 1 d .
H35 H -0.0400 -0.2593 0.7240 0.062 Uiso 1 1 calc R
C36 C -0.1348(2) -0.15250(19) 0.79685(12) 0.0390(8) Uani 1 1 d .
C37 C -0.1786(2) -0.0774(2) 0.80269(13) 0.0464(9) Uani 1 1 d .
H37 H -0.1498 -0.0317 0.7875 0.056 Uiso 1 1 calc R
C38 C -0.2652(2) -0.0699(2) 0.83115(13) 0.0472(9) Uani 1 1 d .
H38 H -0.2942 -0.0190 0.8361 0.057 Uiso 1 1 calc R
C39 C -0.3085(2) -0.1380(2) 0.85213(13) 0.0412(8) Uani 1 1 d .
C40 C -0.2673(2) -0.2136(2) 0.84510(14) 0.0550(10) Uani 1 1 d .
H40 H -0.2982 -0.2595 0.8588 0.066 Uiso 1 1 calc R
C41 C -0.1792(2) -0.2207(2) 0.81748(14) 0.0501(9) Uani 1 1 d .
H41 H -0.1500 -0.2715 0.8128 0.060 Uiso 1 1 calc R
C42 C -0.4141(2) -0.1638(2) 0.92895(13) 0.0463(9) Uani 1 1 d .
H42 H -0.3754 -0.2058 0.9426 0.056 Uiso 1 1 calc R
C43 C -0.5276(3) -0.0725(2) 0.91891(15) 0.0605(11) Uani 1 1 d .
H43 H -0.5835 -0.0399 0.9247 0.073 Uiso 1 1 calc R
C44 C -0.4682(3) -0.0678(2) 0.87744(15) 0.0593(10) Uani 1 1 d .
H44 H -0.4742 -0.0316 0.8499 0.071 Uiso 1 1 calc R
C45 C 0.5968(2) 0.3802(2) 0.90802(14) 0.0472(9) Uani 1 1 d .
H45 H 0.6340 0.3374 0.9216 0.057 Uiso 1 1 calc R
C46 C 0.4829(3) 0.4690(2) 0.89601(16) 0.0642(11) Uani 1 1 d .
H46 H 0.4246 0.4994 0.9000 0.077 Uiso 1 1 calc R
C47 C 0.5504(3) 0.4803(2) 0.85820(15) 0.0665(12) Uani 1 1 d .
H47 H 0.5483 0.5192 0.8321 0.080 Uiso 1 1 calc R
C48 C 0.7137(2) 0.4093(2) 0.83746(13) 0.0402(8) Uani 1 1 d .
C49 C 0.7667(2) 0.4749(2) 0.81871(13) 0.0478(9) Uani 1 1 d .
H49 H 0.7430 0.5276 0.8233 0.057 Uiso 1 1 calc R
C50 C 0.8555(2) 0.4609(2) 0.79296(13) 0.0490(9) Uani 1 1 d .
H50 H 0.8918 0.5044 0.7796 0.059 Uiso 1 1 calc R
C51 C 0.8904(2) 0.3826(2) 0.78703(13) 0.0391(8) Uani 1 1 d .
C52 C 0.8370(2) 0.3175(2) 0.80485(14) 0.0495(9) Uani 1 1 d .
H52 H 0.8606 0.2647 0.8002 0.059 Uiso 1 1 calc R
C53 C 0.7472(2) 0.3314(2) 0.82997(14) 0.0488(9) Uani 1 1 d .
H53 H 0.7093 0.2877 0.8418 0.059 Uiso 1 1 calc R
C54 C 1.0650(2) 0.4193(2) 0.76938(13) 0.0464(9) Uani 1 1 d .
H54 H 1.0632 0.4673 0.7885 0.056 Uiso 1 1 calc R
C55 C 1.0190(2) 0.3051(2) 0.73308(14) 0.0507(9) Uani 1 1 d .
H55 H 0.9817 0.2603 0.7225 0.061 Uiso 1 1 calc R
C56 C 1.1158(2) 0.3205(2) 0.72238(14) 0.0506(9) Uani 1 1 d .
H56 H 1.1569 0.2875 0.7023 0.061 Uiso 1 1 calc R
H1A H 0.032(3) 0.614(4) 0.6623(12) 0.22(4) Uiso 1 1 d D
H2A H 0.0562(18) 0.887(3) 0.2430(13) 0.12(2) Uiso 1 1 d D
H3A H 0.6484(12) 0.122(3) 0.7973(17) 0.14(2) Uiso 1 1 d D
H1B H 0.046(3) 0.596(3) 0.7141(14) 0.15(2) Uiso 1 1 d D
H2B H 0.159(2) 0.879(3) 0.2382(12) 0.14(2) Uiso 1 1 d D
H3B H 0.718(3) 0.130(4) 0.8368(5) 0.16(3) Uiso 1 1 d D
N1 N 0.11079(18) -0.11813(15) 0.74748(10) 0.0413(7) Uani 1 1 d .
N2 N -0.04071(18) -0.15666(15) 0.77040(10) 0.0409(7) Uani 1 1 d .
N3 N -0.39612(18) -0.12708(16) 0.88366(11) 0.0439(7) Uani 1 1 d .
N4 N -0.49411(19) -0.13268(17) 0.95182(11) 0.0480(7) Uani 1 1 d .
N5 N 0.51176(18) 0.40672(16) 0.92782(11) 0.0449(7) Uani 1 1 d .
N6 N 0.62286(18) 0.42260(16) 0.86603(11) 0.0429(7) Uani 1 1 d .
N7 N 0.98624(18) 0.36988(16) 0.76316(10) 0.0415(7) Uani 1 1 d .
N8 N 1.14512(18) 0.39228(16) 0.74540(11) 0.0452(7) Uani 1 1 d .
O1 O 0.55210(15) 0.35195(13) 1.04659(9) 0.0496(6) Uani 1 1 d .
O2 O 0.62898(14) 0.26160(13) 0.99614(8) 0.0396(5) Uani 1 1 d .
O3 O 0.74139(16) 0.46975(13) 1.19141(9) 0.0492(6) Uani 1 1 d .
O4 O 0.86643(18) 0.39970(15) 1.22773(10) 0.0654(8) Uani 1 1 d .
O5 O 0.93490(16) 0.17840(16) 1.10034(10) 0.0690(8) Uani 1 1 d .
O6 O 1.34036(17) -0.07538(15) 1.02266(10) 0.0604(7) Uani 1 1 d .
O7 O 1.28748(19) -0.14273(18) 1.09102(11) 0.0743(8) Uani 1 1 d .
O8 O 0.21054(16) 0.02159(13) 0.81263(9) 0.0503(6) Uani 1 1 d .
O9 O 0.07346(18) 0.08504(16) 0.78518(11) 0.0747(9) Uani 1 1 d .
O10 O 0.45547(14) 0.16094(13) 0.92327(9) 0.0508(6) Uani 1 1 d .
O11 O 0.39916(14) 0.26002(13) 0.97302(9) 0.0442(6) Uani 1 1 d .
O12 O 0.06730(16) 0.34134(15) 0.88868(10) 0.0649(8) Uani 1 1 d .
O13 O -0.30022(19) 0.64718(17) 0.93629(12) 0.0767(9) Uani 1 1 d .
O14 O -0.33924(16) 0.55553(14) 0.99523(10) 0.0546(7) Uani 1 1 d .
O1W O -0.0031(2) 0.59860(18) 0.69035(14) 0.0694(8) Uani 1 1 d D
O2W O 0.1104(3) 0.8770(2) 0.26229(13) 0.0831(9) Uani 1 1 d D
O3W O 0.7136(3) 0.13144(19) 0.80212(15) 0.0803(9) Uani 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 Zn1 O3 108.51(10) . 4_565
O8 Zn1 N8 110.63(10) . 2_646
O3 Zn1 N8 107.11(10) 4_565 2_646
O8 Zn1 N1 105.79(10) . .
O3 Zn1 N1 115.04(10) 4_565 .
N8 Zn1 N1 109.77(11) 2_646 .
O6 Zn2 O10 118.28(10) 3_757 .
O6 Zn2 O2 105.54(10) 3_757 .
O10 Zn2 O2 117.98(9) . .
O6 Zn2 N4 99.96(11) 3_757 3_557
O10 Zn2 N4 111.17(11) . 3_557
O2 Zn2 N4 101.17(10) . 3_557
O14 Zn3 O1 121.82(10) 3_567 .
O14 Zn3 O11 111.43(9) 3_567 .
O1 Zn3 O11 106.60(9) . .
O14 Zn3 N5 104.50(11) 3_567 .
O1 Zn3 N5 109.83(11) . .
O11 Zn3 N5 100.64(10) . .
O1 C1 O2 124.1(3) . .
O1 C1 C2 118.0(3) . .
O2 C1 C2 117.9(3) . .
C3 C2 C7 120.3(3) . .
C3 C2 C1 120.5(3) . .
C7 C2 C1 119.1(3) . .
C2 C3 C4 120.2(3) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.2(3) . .
C5 C4 C8 120.3(3) . .
C3 C4 C8 120.5(3) . .
C6 C5 C4 121.0(3) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
O5 C6 C5 116.3(3) . .
O5 C6 C7 123.9(3) . .
C5 C6 C7 119.8(3) . .
C6 C7 C2 119.5(3) . .
C6 C7 H7 120.2 . .
C2 C7 H7 120.2 . .
O4 C8 O3 125.4(3) . .
O4 C8 C4 119.6(3) . .
O3 C8 C4 114.9(3) . .
O5 C9 C10 108.0(3) . .
O5 C9 H9A 110.1 . .
C10 C9 H9A 110.1 . .
O5 C9 H9B 110.1 . .
C10 C9 H9B 110.1 . .
H9A C9 H9B 108.4 . .
C15 C10 C11 119.5(4) . .
C15 C10 C9 120.5(4) . .
C11 C10 C9 120.1(5) . .
C10 C11 C12 120.2(4) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C13 C12 C11 120.0(4) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 119.5(3) . .
C12 C13 C16 120.2(4) . .
C14 C13 C16 120.3(4) . .
C13 C14 C15 120.2(4) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C10 C15 C14 120.7(4) . .
C10 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
O7 C16 O6 122.9(3) . .
O7 C16 C13 121.6(4) . .
O6 C16 C13 115.5(4) . .
O9 C17 O8 124.7(3) . .
O9 C17 C18 120.0(3) . .
O8 C17 C18 115.3(3) . .
C19 C18 C23 119.4(3) . .
C19 C18 C17 120.8(3) . .
C23 C18 C17 119.8(3) . .
C18 C19 C20 120.9(3) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
O12 C20 C21 124.4(3) . .
O12 C20 C19 115.5(3) . .
C21 C20 C19 120.0(3) . .
C20 C21 C22 118.8(3) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C23 C22 C21 121.0(3) . .
C23 C22 C24 120.3(3) . .
C21 C22 C24 118.7(3) . .
C22 C23 C18 119.8(3) . .
C22 C23 H23 120.1 . .
C18 C23 H23 120.1 . .
O11 C24 O10 122.2(3) . .
O11 C24 C22 119.2(3) . .
O10 C24 C22 118.6(3) . .
O12 C25 C26 107.5(3) . .
O12 C25 H25A 110.2 . .
C26 C25 H25A 110.2 . .
O12 C25 H25B 110.2 . .
C26 C25 H25B 110.2 . .
H25A C25 H25B 108.5 . .
C27 C26 C31 118.9(3) . .
C27 C26 C25 119.8(4) . .
C31 C26 C25 121.2(4) . .
C26 C27 C28 121.0(4) . .
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C29 C28 C27 120.1(3) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 119.0(3) . .
C28 C29 C32 120.8(3) . .
C30 C29 C32 120.3(3) . .
C29 C30 C31 120.6(4) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C26 C31 C30 120.4(4) . .
C26 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
O13 C32 O14 123.9(3) . .
O13 C32 C29 120.2(3) . .
O14 C32 C29 115.9(3) . .
N1 C33 N2 112.2(3) . .
N1 C33 H33 123.9 . .
N2 C33 H33 123.9 . .
C35 C34 N1 109.7(3) . .
C35 C34 H34 125.1 . .
N1 C34 H34 125.1 . .
C34 C35 N2 106.3(3) . .
C34 C35 H35 126.9 . .
N2 C35 H35 126.9 . .
C37 C36 C41 120.3(3) . .
C37 C36 N2 118.0(3) . .
C41 C36 N2 121.7(3) . .
C36 C37 C38 119.8(3) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
C39 C38 C37 119.5(3) . .
C39 C38 H38 120.3 . .
C37 C38 H38 120.3 . .
C38 C39 C40 121.2(3) . .
C38 C39 N3 117.7(3) . .
C40 C39 N3 121.0(3) . .
C39 C40 C41 119.1(3) . .
C39 C40 H40 120.4 . .
C41 C40 H40 120.4 . .
C36 C41 C40 120.0(3) . .
C36 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
N4 C42 N3 111.1(3) . .
N4 C42 H42 124.4 . .
N3 C42 H42 124.4 . .
C44 C43 N4 110.0(3) . .
C44 C43 H43 125.0 . .
N4 C43 H43 125.0 . .
C43 C44 N3 106.3(3) . .
C43 C44 H44 126.8 . .
N3 C44 H44 126.8 . .
N5 C45 N6 111.6(3) . .
N5 C45 H45 124.2 . .
N6 C45 H45 124.2 . .
C47 C46 N5 110.5(3) . .
C47 C46 H46 124.7 . .
N5 C46 H46 124.7 . .
C46 C47 N6 105.8(3) . .
C46 C47 H47 127.1 . .
N6 C47 H47 127.1 . .
C53 C48 C49 121.0(3) . .
C53 C48 N6 119.4(3) . .
C49 C48 N6 119.6(3) . .
C48 C49 C50 118.8(3) . .
C48 C49 H49 120.6 . .
C50 C49 H49 120.6 . .
C51 C50 C49 120.0(3) . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C52 C51 C50 121.2(3) . .
C52 C51 N7 119.7(3) . .
C50 C51 N7 119.0(3) . .
C51 C52 C53 118.7(3) . .
C51 C52 H52 120.6 . .
C53 C52 H52 120.6 . .
C48 C53 C52 120.3(3) . .
C48 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
N8 C54 N7 112.2(3) . .
N8 C54 H54 123.9 . .
N7 C54 H54 123.9 . .
C56 C55 N7 105.9(3) . .
C56 C55 H55 127.0 . .
N7 C55 H55 127.0 . .
C55 C56 N8 110.2(3) . .
C55 C56 H56 124.9 . .
N8 C56 H56 124.9 . .
C33 N1 C34 105.2(3) . .
C33 N1 Zn1 118.5(2) . .
C34 N1 Zn1 136.3(2) . .
C33 N2 C35 106.6(3) . .
C33 N2 C36 123.6(3) . .
C35 N2 C36 129.7(3) . .
C42 N3 C44 107.2(3) . .
C42 N3 C39 125.8(3) . .
C44 N3 C39 126.2(3) . .
C42 N4 C43 105.3(3) . .
C42 N4 Zn2 130.6(2) . 3_557
C43 N4 Zn2 124.0(2) . 3_557
C45 N5 C46 104.9(3) . .
C45 N5 Zn3 126.5(2) . .
C46 N5 Zn3 128.4(2) . .
C45 N6 C47 107.2(3) . .
C45 N6 C48 123.9(3) . .
C47 N6 C48 128.8(3) . .
C54 N7 C55 106.5(3) . .
C54 N7 C51 124.1(3) . .
C55 N7 C51 129.3(3) . .
C54 N8 C56 105.2(3) . .
C54 N8 Zn1 118.9(2) . 2_656
C56 N8 Zn1 135.9(2) . 2_656
C1 O1 Zn3 119.1(2) . .
C1 O2 Zn2 127.7(2) . .
C8 O3 Zn1 119.4(2) . 4_666
C6 O5 C9 116.0(2) . .
C16 O6 Zn2 111.9(2) . 3_757
C17 O8 Zn1 119.3(2) . .
C24 O10 Zn2 108.0(2) . .
C24 O11 Zn3 143.5(2) . .
C20 O12 C25 117.6(2) . .
C32 O14 Zn3 108.4(2) . 3_567
H1A O1W H1B 100.4(15) . .
H2A O2W H2B 101.0(15) . .
H3A O3W H3B 101.6(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O8 1.940(2) .
Zn1 O3 1.950(2) 4_565
Zn1 N8 1.996(3) 2_646
Zn1 N1 1.997(2) .
Zn2 O6 1.935(2) 3_757
Zn2 O10 1.986(2) .
Zn2 O2 1.990(2) .
Zn2 N4 2.008(3) 3_557
Zn3 O14 1.929(2) 3_567
Zn3 O1 1.957(2) .
Zn3 O11 1.993(2) .
Zn3 N5 1.998(3) .
C1 O1 1.257(3) .
C1 O2 1.264(3) .
C1 C2 1.493(4) .
C2 C3 1.383(4) .
C2 C7 1.390(4) .
C3 C4 1.391(4) .
C3 H3 0.9300 .
C4 C5 1.384(4) .
C4 C8 1.507(4) .
C5 C6 1.380(4) .
C5 H5 0.9300 .
C6 O5 1.372(3) .
C6 C7 1.390(4) .
C7 H7 0.9300 .
C8 O4 1.228(4) .
C8 O3 1.283(4) .
C9 O5 1.435(4) .
C9 C10 1.517(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.361(6) .
C10 C11 1.373(6) .
C11 C12 1.397(5) .
C11 H11 0.9300 .
C12 C13 1.370(5) .
C12 H12 0.9300 .
C13 C14 1.376(5) .
C13 C16 1.504(4) .
C14 C15 1.387(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O7 1.231(4) .
C16 O6 1.273(4) .
C17 O9 1.228(4) .
C17 O8 1.278(4) .
C17 C18 1.498(4) .
C18 C19 1.373(4) .
C18 C23 1.393(4) .
C19 C20 1.388(4) .
C19 H19 0.9300 .
C20 O12 1.378(3) .
C20 C21 1.387(4) .
C21 C22 1.390(4) .
C21 H21 0.9300 .
C22 C23 1.382(4) .
C22 C24 1.497(4) .
C23 H23 0.9300 .
C24 O11 1.246(4) .
C24 O10 1.274(3) .
C25 O12 1.426(4) .
C25 C26 1.514(4) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.367(5) .
C26 C31 1.373(5) .
C27 C28 1.389(4) .
C27 H27 0.9300 .
C28 C29 1.371(4) .
C28 H28 0.9300 .
C29 C30 1.378(4) .
C29 C32 1.512(4) .
C30 C31 1.386(4) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 O13 1.224(4) .
C32 O14 1.273(4) .
C33 N1 1.310(4) .
C33 N2 1.342(4) .
C33 H33 0.9300 .
C34 C35 1.353(4) .
C34 N1 1.375(4) .
C34 H34 0.9300 .
C35 N2 1.371(4) .
C35 H35 0.9300 .
C36 C37 1.375(4) .
C36 C41 1.376(4) .
C36 N2 1.431(4) .
C37 C38 1.376(4) .
C37 H37 0.9300 .
C38 C39 1.372(4) .
C38 H38 0.9300 .
C39 C40 1.371(4) .
C39 N3 1.437(4) .
C40 C41 1.380(4) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 N4 1.324(4) .
C42 N3 1.337(4) .
C42 H42 0.9300 .
C43 C44 1.336(5) .
C43 N4 1.378(4) .
C43 H43 0.9300 .
C44 N3 1.378(4) .
C44 H44 0.9300 .
C45 N5 1.320(4) .
C45 N6 1.334(4) .
C45 H45 0.9300 .
C46 C47 1.342(5) .
C46 N5 1.367(4) .
C46 H46 0.9300 .
C47 N6 1.369(4) .
C47 H47 0.9300 .
C48 C53 1.368(4) .
C48 C49 1.378(4) .
C48 N6 1.437(4) .
C49 C50 1.379(4) .
C49 H49 0.9300 .
C50 C51 1.378(4) .
C50 H50 0.9300 .
C51 C52 1.366(4) .
C51 N7 1.436(4) .
C52 C53 1.383(4) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 N8 1.314(4) .
C54 N7 1.338(4) .
C54 H54 0.9300 .
C55 C56 1.345(4) .
C55 N7 1.388(4) .
C55 H55 0.9300 .
C56 N8 1.377(4) .
C56 H56 0.9300 .
N4 Zn2 2.008(3) 3_557
N8 Zn1 1.996(3) 2_656
O3 Zn1 1.950(2) 4_666
O6 Zn2 1.935(2) 3_757
O14 Zn3 1.929(2) 3_567
O1W H1A 0.898(10) .
O1W H1B 0.900(10) .
O2W H2A 0.894(10) .
O2W H2B 0.898(10) .
O3W H3A 0.892(10) .
O3W H3B 0.898(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 -8.3(5) . .
O2 C1 C2 C3 169.2(3) . .
O1 C1 C2 C7 172.8(3) . .
O2 C1 C2 C7 -9.6(5) . .
C7 C2 C3 C4 1.2(5) . .
C1 C2 C3 C4 -177.6(3) . .
C2 C3 C4 C5 -1.9(5) . .
C2 C3 C4 C8 177.2(3) . .
C3 C4 C5 C6 1.4(5) . .
C8 C4 C5 C6 -177.7(3) . .
C4 C5 C6 O5 178.7(3) . .
C4 C5 C6 C7 -0.2(5) . .
O5 C6 C7 C2 -179.3(3) . .
C5 C6 C7 C2 -0.4(5) . .
C3 C2 C7 C6 -0.1(5) . .
C1 C2 C7 C6 178.7(3) . .
C5 C4 C8 O4 -9.0(5) . .
C3 C4 C8 O4 171.9(3) . .
C5 C4 C8 O3 168.3(3) . .
C3 C4 C8 O3 -10.8(4) . .
O5 C9 C10 C15 91.0(5) . .
O5 C9 C10 C11 -90.8(5) . .
C15 C10 C11 C12 1.4(6) . .
C9 C10 C11 C12 -176.8(4) . .
C10 C11 C12 C13 -1.3(6) . .
C11 C12 C13 C14 -0.1(6) . .
C11 C12 C13 C16 -179.9(3) . .
C12 C13 C14 C15 1.3(6) . .
C16 C13 C14 C15 -178.9(3) . .
C11 C10 C15 C14 -0.2(6) . .
C9 C10 C15 C14 178.0(3) . .
C13 C14 C15 C10 -1.2(6) . .
C12 C13 C16 O7 162.5(4) . .
C14 C13 C16 O7 -17.3(5) . .
C12 C13 C16 O6 -18.2(5) . .
C14 C13 C16 O6 162.0(3) . .
O9 C17 C18 C19 5.5(5) . .
O8 C17 C18 C19 -174.5(3) . .
O9 C17 C18 C23 -173.9(3) . .
O8 C17 C18 C23 6.2(5) . .
C23 C18 C19 C20 -0.4(5) . .
C17 C18 C19 C20 -179.8(3) . .
C18 C19 C20 O12 -178.4(3) . .
C18 C19 C20 C21 0.8(5) . .
O12 C20 C21 C22 178.2(3) . .
C19 C20 C21 C22 -0.9(5) . .
C20 C21 C22 C23 0.7(5) . .
C20 C21 C22 C24 -177.2(3) . .
C21 C22 C23 C18 -0.4(5) . .
C24 C22 C23 C18 177.5(3) . .
C19 C18 C23 C22 0.2(5) . .
C17 C18 C23 C22 179.6(3) . .
C23 C22 C24 O11 -162.0(3) . .
C21 C22 C24 O11 15.9(5) . .
C23 C22 C24 O10 14.4(5) . .
C21 C22 C24 O10 -167.7(3) . .
O12 C25 C26 C27 70.3(5) . .
O12 C25 C26 C31 -113.1(4) . .
C31 C26 C27 C28 0.0(6) . .
C25 C26 C27 C28 176.7(3) . .
C26 C27 C28 C29 0.6(6) . .
C27 C28 C29 C30 -0.4(5) . .
C27 C28 C29 C32 -179.6(3) . .
C28 C29 C30 C31 -0.4(5) . .
C32 C29 C30 C31 178.8(3) . .
C27 C26 C31 C30 -0.8(6) . .
C25 C26 C31 C30 -177.4(3) . .
C29 C30 C31 C26 1.0(6) . .
C28 C29 C32 O13 -165.4(4) . .
C30 C29 C32 O13 15.4(5) . .
C28 C29 C32 O14 15.1(5) . .
C30 C29 C32 O14 -164.1(3) . .
N1 C34 C35 N2 0.4(4) . .
C41 C36 C37 C38 2.7(5) . .
N2 C36 C37 C38 -175.2(3) . .
C36 C37 C38 C39 -1.9(5) . .
C37 C38 C39 C40 -0.3(5) . .
C37 C38 C39 N3 177.1(3) . .
C38 C39 C40 C41 1.7(5) . .
N3 C39 C40 C41 -175.6(3) . .
C37 C36 C41 C40 -1.3(5) . .
N2 C36 C41 C40 176.6(3) . .
C39 C40 C41 C36 -0.9(5) . .
N4 C43 C44 N3 0.9(5) . .
N5 C46 C47 N6 0.9(5) . .
C53 C48 C49 C50 -1.2(5) . .
N6 C48 C49 C50 177.8(3) . .
C48 C49 C50 C51 -0.9(5) . .
C49 C50 C51 C52 2.1(5) . .
C49 C50 C51 N7 -175.9(3) . .
C50 C51 C52 C53 -1.0(5) . .
N7 C51 C52 C53 176.9(3) . .
C49 C48 C53 C52 2.3(5) . .
N6 C48 C53 C52 -176.7(3) . .
C51 C52 C53 C48 -1.1(5) . .
N7 C55 C56 N8 0.8(4) . .
N2 C33 N1 C34 -0.4(4) . .
N2 C33 N1 Zn1 179.9(2) . .
C35 C34 N1 C33 0.0(4) . .
C35 C34 N1 Zn1 179.6(3) . .
O8 Zn1 N1 C33 16.4(3) . .
O3 Zn1 N1 C33 -103.3(3) 4_565 .
N8 Zn1 N1 C33 135.8(3) 2_646 .
O8 Zn1 N1 C34 -163.1(3) . .
O3 Zn1 N1 C34 77.2(4) 4_565 .
N8 Zn1 N1 C34 -43.7(4) 2_646 .
N1 C33 N2 C35 0.6(4) . .
N1 C33 N2 C36 -179.3(3) . .
C34 C35 N2 C33 -0.6(4) . .
C34 C35 N2 C36 179.3(3) . .
C37 C36 N2 C33 39.3(5) . .
C41 C36 N2 C33 -138.6(4) . .
C37 C36 N2 C35 -140.5(4) . .
C41 C36 N2 C35 41.5(5) . .
N4 C42 N3 C44 1.0(4) . .
N4 C42 N3 C39 171.2(3) . .
C43 C44 N3 C42 -1.2(4) . .
C43 C44 N3 C39 -171.4(3) . .
C38 C39 N3 C42 -136.1(4) . .
C40 C39 N3 C42 41.2(5) . .
C38 C39 N3 C44 32.3(5) . .
C40 C39 N3 C44 -150.4(4) . .
N3 C42 N4 C43 -0.4(4) . .
N3 C42 N4 Zn2 -178.1(2) . 3_557
C44 C43 N4 C42 -0.4(4) . .
C44 C43 N4 Zn2 177.5(3) . 3_557
N6 C45 N5 C46 0.4(4) . .
N6 C45 N5 Zn3 -174.2(2) . .
C47 C46 N5 C45 -0.8(5) . .
C47 C46 N5 Zn3 173.6(3) . .
O14 Zn3 N5 C45 171.1(3) 3_567 .
O1 Zn3 N5 C45 38.9(3) . .
O11 Zn3 N5 C45 -73.2(3) . .
O14 Zn3 N5 C46 -2.1(3) 3_567 .
O1 Zn3 N5 C46 -134.3(3) . .
O11 Zn3 N5 C46 113.5(3) . .
N5 C45 N6 C47 0.2(4) . .
N5 C45 N6 C48 177.7(3) . .
C46 C47 N6 C45 -0.7(4) . .
C46 C47 N6 C48 -178.0(3) . .
C53 C48 N6 C45 39.1(5) . .
C49 C48 N6 C45 -139.9(3) . .
C53 C48 N6 C47 -144.0(4) . .
C49 C48 N6 C47 37.0(5) . .
N8 C54 N7 C55 0.7(4) . .
N8 C54 N7 C51 177.1(3) . .
C56 C55 N7 C54 -0.9(4) . .
C56 C55 N7 C51 -177.0(3) . .
C52 C51 N7 C54 -142.1(3) . .
C50 C51 N7 C54 35.8(5) . .
C52 C51 N7 C55 33.4(5) . .
C50 C51 N7 C55 -148.7(3) . .
N7 C54 N8 C56 -0.2(4) . .
N7 C54 N8 Zn1 180.0(2) . 2_656
C55 C56 N8 C54 -0.4(4) . .
C55 C56 N8 Zn1 179.3(3) . 2_656
O2 C1 O1 Zn3 -3.9(4) . .
C2 C1 O1 Zn3 173.5(2) . .
O14 Zn3 O1 C1 -178.7(2) 3_567 .
O11 Zn3 O1 C1 52.0(3) . .
N5 Zn3 O1 C1 -56.2(3) . .
O1 C1 O2 Zn2 -79.2(4) . .
C2 C1 O2 Zn2 103.4(3) . .
O6 Zn2 O2 C1 -112.8(2) 3_757 .
O10 Zn2 O2 C1 112.4(2) . .
N4 Zn2 O2 C1 -9.0(2) 3_557 .
O4 C8 O3 Zn1 -13.5(5) . 4_666
C4 C8 O3 Zn1 169.4(2) . 4_666
C5 C6 O5 C9 -179.2(4) . .
C7 C6 O5 C9 -0.2(6) . .
C10 C9 O5 C6 177.9(4) . .
O7 C16 O6 Zn2 6.8(5) . 3_757
C13 C16 O6 Zn2 -172.5(2) . 3_757
O9 C17 O8 Zn1 31.0(5) . .
C18 C17 O8 Zn1 -149.0(2) . .
O3 Zn1 O8 C17 44.7(3) 4_565 .
N8 Zn1 O8 C17 161.9(2) 2_646 .
N1 Zn1 O8 C17 -79.2(3) . .
O11 C24 O10 Zn2 8.7(4) . .
C22 C24 O10 Zn2 -167.6(2) . .
O6 Zn2 O10 C24 172.2(2) 3_757 .
O2 Zn2 O10 C24 -58.7(2) . .
N4 Zn2 O10 C24 57.4(2) 3_557 .
O10 C24 O11 Zn3 92.0(4) . .
C22 C24 O11 Zn3 -91.7(4) . .
O14 Zn3 O11 C24 103.8(3) 3_567 .
O1 Zn3 O11 C24 -121.1(3) . .
N5 Zn3 O11 C24 -6.5(3) . .
C21 C20 O12 C25 -3.4(5) . .
C19 C20 O12 C25 175.7(3) . .
C26 C25 O12 C20 -166.0(3) . .
O13 C32 O14 Zn3 -4.6(4) . 3_567
C29 C32 O14 Zn3 174.9(2) . 3_567
